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Molecular dynamics simulations of fine structure in oxygen K-edge x-ray emission spectra of liquid water and ice
Stockholm University, Faculty of Science, Department of Physics.
2009 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 79, 144204- p.Article in journal (Refereed) Published
Abstract [en]

X-rayemission (XE) spectroscopy has recently been taken as evidence forspecific molecular structures in hydrogen bonded liquids. Experimentally derived andcontradicting interpretations of the fine structure in the XE spectraof liquid water have been proposed in the literature. Hereit is shown that all features of the XE spectraof liquid water can be explained based on ab initiomolecular dynamics simulations by including core-hole excited-state dynamics. Future experimentsare proposed which could discriminate between existing interpretations without relyingon theory.

Place, publisher, year, edition, pages
2009. Vol. 79, 144204- p.
National Category
Atom and Molecular Physics and Optics
Research subject
Physical Chemistry
URN: urn:nbn:se:su:diva-32127DOI: 10.1103/PhysRevB.79.144204ISI: 000265943200053OAI: diva2:279503
Available from: 2009-12-03 Created: 2009-12-03 Last updated: 2011-09-19Bibliographically approved

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Odelius, Michael
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